I don't see any problem with the plot. That was the effect of broadening. Check keywords: nguass and degauss
On Mon, Oct 2, 2017 at 2:51 AM, Nga Do <[email protected]> wrote: > Dear Manu, > > I am using GGA in the scheme of Perdew-Burke-Ernzerhof and ultrasoft > pseudopotential with the value for cut-off energy 40 Ry for all my > calculations. > > Dear Duy, > > Here is the plot. Please take a look. > > Best regards, > Nga > > > > On Mon, Oct 2, 2017 at 2:47 AM, Duy Le <[email protected]> wrote: > >> Please post a plot, instead of data file. >> Thanks >> >> Duy Le >> University of Central Florida >> >> On Sun, Oct 1, 2017 at 1:09 AM, Nga Do <[email protected]> wrote: >> >>> >>> Dear QE users, >>> >>> I am a new QE user and trying to calculate the electron concentration of >>> pure ZnO and some different kind of defects in same system from DOS file. >>> But the problem is I am not sure that the DOS file that I calculated is >>> right. >>> Please give me some advices and suggestions !!! >>> >>> These are my following steps to calculate DOS ( the attached files below) >>> 1) scf calculation >>> 2) none scf calculation >>> 3) calculate DOS. When I plot the DOS I did shift the Fermi level >>> (9.5021 eV) (I take it from scf.out file ) to zero ( "F_zno_1.dos" file. ) >>> . >>> >>> Mesh of k-points in scf calculation is 4x4x3. Firstly, I keep the same >>> mesh of k-points for the n-scf calculation. >>> I set "occupations = 'fixed'" to find the gap first, and then set >>> "occupations = 'tetrahedra' to the DOS step. >>> But when I checked the DOS file, I found that there were still states >>> between highest occupied ( 8.8056 eV) and lowest unoccupied level (9.6268 >>> eV). >>> I plot the DOS and can see where is the gap, but why there are states in >>> the gap ?! >>> I timed double the mesh of k-points for n-scf calculation 8x8x6 and the >>> results did not change much. I think the gap from the Fermi level to the >>> bottom of Conduction band should not have any states in it. >>> Please check my calculations and give me some advices about this issue!? >>> Here is the link to attached files, please take a look: >>> https://drive.google.com/open?id=0BwnHIyCcZ3jbb0c4eDBXZldOc1E >>> >>> Best regards, >>> Nga >>> >>> -- >>> Nga Do >>> Ho Chi Minh City Institute of Physics >>> Third floor, Building 1, Mac Dinh Chi street, Ben Nghe Ward, District 1, >>> Ho Chi Minh City, Vietnam >>> website: www.vast.ac.vn >>> Mobile: +84 938 672 414 <+84%2093%20867%2024%2014> >>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Nga Do > Ho Chi Minh City Institute of Physics > Third floor, Building 1, Mac Dinh Chi street, Ben Nghe Ward, District 1, > Ho Chi Minh City, Vietnam > website: www.vast.ac.vn > Mobile: +84 938 672 414 <+84%2093%20867%2024%2014> > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
